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基于新的计算和实验选策略的共晶设计的质量设计策略:A部分

Steven A Ross¹, Adam Ward², Patricia Basford³

¹Centre for Research Innovation (CRI), University of Greenwich, Medway Campus, Chatham Maritime, Kent, ME4 4TB, UK.

Drug delivery and translational research

|November 20, 2024

概括

这项研究引入了一种新的,具有成本效益的策略,用于识别使用计算建模和高通量选的药物共晶体. 这种方法大大减少了材料浪费,并加速了新药配方的发现.

科学领域:

制药科学制药科学
材料科学材料科学材料科学
药物发现药物发现药物发现

背景情况:

制药用共晶体提供了增强的生物可用性,但由于效率低下的选方法,缺乏工业采用.
目前的共晶选依赖于试错或复杂的计算技术,导致高材料消耗和成本.
需要简化,成本效益高的策略,用于共晶查和开发.

研究的目的:

开发和介绍一种新的,高效的策略,用于选择多元组件系统的药品共晶.
结合计算建模与低材料消耗的实验技术用于共晶选.
应用这种策略来识别5-氧化酶 (5-LO) 抑制剂的新型共晶体,PF-04191834 (PF4).

主要方法:

基于分子互补性和键倾向性的计算选.
高通量选 (HTS) 使用喷气分发印刷技术,以低消耗材料.
设计质量 (QbD) 结晶工程方法与实验验证 (DSC,XRPD) 结合在一起.

主要成果:

通过使用开发的策略,成功识别了PF4的三种新的共晶体.
通过差分扫描热量计 (DSC) 和X射线粉末衍射 (XRPD) 证实了新的共晶的形成.
使用少于50毫克原始药物材料达到这些结果.

结论:

提出的战略提供了一种高效且低材料消耗的方法,用于制药性共晶查.
这种设计质量 (QbD) 方法集成了计算和实验技术,用于加速制药.
这些发现为更广泛的工业采用共晶技术铺平了道路,并证明了可扩展性的潜力.

关键词:

结晶是一种结晶.喷气式分配喷气式分配器分子建模分子建模从设计开始的质量.查检查查检查查检查

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